Detailed information for compound 605558

Basic information

Technical information
  • TDR Targets ID: 605558
  • Name: Methyl 2-phenylsulfinylacetate
  • MW: 198.239 | Formula: C9H10O3S
  • H donors: 0 H acceptors: 2 LogP: 1.8 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C[S+](c1ccccc1)[O-]
  • InChi: 1S/C9H10O3S/c1-12-9(10)7-13(11)8-5-3-2-4-6-8/h2-6H,7H2,1H3
  • InChiKey: JPPXZUDQIXZLIL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-phenylsulfinylacetic acid methyl ester
  • methyl 2-phenylsulfinylethanoate
  • 14090-83-6
  • EINECS 237-936-6
  • MixCom1_000019
  • TL 00708
  • Methyl (phenylsulphinyl)acetate
  • NCI60_005928
  • NSC620050
  • Maybridge1_000019
  • NCIMech_000187
  • 237582_ALDRICH
  • Methyl(phenylsulfinyl)acetate

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0752 0.1002
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.2131 1
Schistosoma mansoni intermediate filament proteins 0.0028 0.0623 0.0787
Plasmodium vivax SET domain protein, putative 0.0031 0.0752 0.4358
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.1531 0.1756
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0151 0.01
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.4775 1
Brugia malayi Thioredoxin reductase 0.0049 0.1531 0.1696
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.8716 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0113 0.4237 0.8837
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.1531 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0064 0.0073
Plasmodium falciparum glutathione reductase 0.0049 0.1531 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0623 0.0715
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0752 0.3529
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.4775 1
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.1531 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0752 0.3529
Echinococcus granulosus intermediate filament protein 0.0028 0.0623 0.2925
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0752 0.1002
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.1531 0.7184
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.4775 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0623 0.0715
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0151 0.5
Plasmodium falciparum thioredoxin reductase 0.0049 0.1531 1
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.2131 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0113 0.4237 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.1531 0.2985
Brugia malayi intermediate filament protein 0.0028 0.0623 0.0646
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.2131 0.3298
Loa Loa (eye worm) hypothetical protein 0.0028 0.0623 0.0715
Loa Loa (eye worm) glutathione reductase 0.0049 0.1531 0.1756
Trypanosoma brucei trypanothione reductase 0.0049 0.1531 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2131 1
Treponema pallidum NADH oxidase 0.0017 0.0151 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0151 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0017 0.0151 0.5
Onchocerca volvulus 0.0031 0.0752 0.0137
Mycobacterium tuberculosis Probable dehydrogenase 0.0113 0.4237 0.8837
Echinococcus granulosus lamin dm0 0.0028 0.0623 0.2925
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.2131 0.3298
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0113 0.4237 0.8837
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2131 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.1531 0.7184
Brugia malayi Pre-SET motif family protein 0.0218 0.8716 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.2131 1
Echinococcus multilocularis lamin dm0 0.0028 0.0623 0.2925
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0752 0.3037
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0752 0.3529
Mycobacterium tuberculosis Probable reductase 0.0113 0.4237 0.8837
Brugia malayi Pre-SET motif family protein 0.0031 0.0752 0.0795
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2131 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0752 0.1002
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0752 0.1002
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0151 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0113 0.4237 0.8837
Plasmodium vivax glutathione reductase, putative 0.0049 0.1531 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0752 0.0863
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0151 0.0707
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0623 0.0646
Loa Loa (eye worm) hypothetical protein 0.0028 0.0601 0.069
Brugia malayi glutathione reductase 0.0049 0.1531 0.1696
Leishmania major trypanothione reductase 0.0049 0.1531 0.697
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.4775 1
Echinococcus multilocularis lamin 0.0028 0.0623 0.2925
Echinococcus granulosus lamin 0.0028 0.0623 0.2925
Trichomonas vaginalis set domain proteins, putative 0.0248 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.2131 0.4283
Toxoplasma gondii thioredoxin reductase 0.0049 0.1531 0.697
Echinococcus multilocularis musashi 0.0028 0.0623 0.2925
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.2131 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0151 0.0707
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0703 0.3299
Schistosoma mansoni lamin 0.0028 0.0623 0.0787
Schistosoma mansoni lamin 0.0028 0.0623 0.0787

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 10 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 10 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.543 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.543 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.647 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.647 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
GI50 (functional) -5.334 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.81 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.755 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.754 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.68 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.595 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.473 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.456 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
IFI promiscuity index = 0.02105 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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